7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C11H17NO2 — CID 14239110

IUPAC7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC=CC1CCCC2C1C(=O)N(C)C2O
InChIInChI=1S/C11H17NO2/c1-3-7-5-4-6-8-9(7)11(14)12(2)10(8)13/h3,7-10,13H,1,4-6H2,2H3
InChIKeyXCLHYRADDDELCR-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.00
Rot. Bonds1

About 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 14239110) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID14239110
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC=CC1CCCC2C1C(=O)N(C)C2O
InChIInChI=1S/C11H17NO2/c1-3-7-5-4-6-8-9(7)11(14)12(2)10(8)13/h3,7-10,13H,1,4-6H2,2H3
InChIKeyXCLHYRADDDELCR-UHFFFAOYSA-N
XLogP1.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Allyl-3-hydroxyhexahydro-1-isoindolone
CID 129840277
(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10012313
3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 12394610
3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91223094
(7S,8aS)-7-[(1S)-1-hydroxybut-3-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130361047
(3aS,7aR)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 141804863
3-hydroxy-2-octyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 141914518
5-Hydroxy-4-prop-2-enyl-4-azatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 154988776
(2S)-5-hydroxy-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-dien-3-one
CID 160190602
5-Hydroxy-1-methyl-4-(4-methylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 161405841
(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10080787
3-(Hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one
CID 102352504

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 14239110) is 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is C=CC1CCCC2C1C(=O)N(C)C2O.
What is the InChIKey of 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is XCLHYRADDDELCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-7-5-4-6-8-9(7)11(14)12(2)10(8)13/h3,7-10,13H,1,4-6H2,2H3.
What are the key properties of 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 14239110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).